Area M ‘Modelling and simulation’


Description / Outline

The areas A, B, and C are tightly interlinked by the overarching research aspects of wetting, selective molecular interaction or adsorption, diffusion and mobility, segregation and enrichment, ligand and ensemble effects, and the anisotropy of reactive environments at the interface. To bridge between a detailed understanding of these aspects and the development of new catalyst materials, each area will link fundamental studies on model systems with kinetic investigations using real catalysts. Area MModelling and simulation’ addresses these joint aspects by theoretical studies elucidating, e.g. the electronic structure of complex liquid interfaces, the distributions of active sites, or the dynamics of self-organisation and structure formation at the interface. In this way, we will seek to develop a comprehensive approach to the new concept of catalysis at liquid interfaces.

Faculty/Institution